13 from __future__
import print_function
31 print(
'min_q = ' + str(exp_profile.get_min_q()))
32 print(
'max_q = ' + str(exp_profile.get_max_q()))
33 print(
'delta_q = ' + str(exp_profile.get_delta_q()))
36 particles = IMP.atom.get_by_type(mp, IMP.atom.ATOM_TYPE)
40 model_profile.calculate_profile(particles)
41 model_profile.write_SAXS_file(
'6lyz.dat')
44 saxs_score = IMP.saxs.ProfileFitterChi(exp_profile)
45 chi = saxs_score.compute_score(model_profile)
46 print(
'Chi = ' + str(chi))
51 model_profile.profile_2_distribution(pr, 48.0)
Select non water and non hydrogen atoms.
Strings setup_from_argv(const Strings &argv, std::string description, std::string positional_description, int num_positional)
void read_pdb(TextInput input, int model, Hierarchy h)
Class for storing model, its restraints, constraints, and particles.
std::string get_example_path(std::string file_name)
Return the full path to one of this module's example files.
Basic functionality that is expected to be used by a wide variety of IMP users.
Functionality for loading, creating, manipulating and scoring atomic structures.
Support for small angle X-ray scattering (SAXS) data.